Atom typing

AtomTypeTest

KEGG ID	Atom Count	Formula	Failed Cases
C00023.mol	1	Fe	Fe,
C00032.mol	43	C34FeN4O4	Fe,
C00034.mol	1	Mn	Mn,
C00038.mol	1	Zn	Zn,
C00070.mol	1	Cu	Cu,
C00125.mol	65	C42FeN8O8S2R4	Fe,
C00126.mol	65	C42FeN8O8S2R4	Fe,
C00150.mol	1	Mo	Mo,
C00194.mol	109	C72CoN18O17P	Co,
C00210.mol	81	C53CoN11O15P	Co,
C00324.mol	13	C6FeN6	Fe,
C00524.mol	65	C42FeN8O8S2R4	Fe,
C00541.mol	91	C62CoN13O14P	Co,
C00703.mol	1	Hg	Hg,
C00748.mol	63	C42FeN4O16	Fe,
C00824.mol	2	FeS	Fe,
C00853.mol	91	C62CoN13O14P	Co,
C00985.mol	10	C7HgO2	Hg,
C00992.mol	92	C62CoN13O15P	Co,
C01319.mol	1	Hg	Hg,
C01343.mol	2	HgR	Hg,
C01413.mol	1	Cd	Cd,
C01478.mol	5	AsO4	As,
C01486.mol	3	ClO2	Cl,
C01731.mol	5	HgS2R2	Hg,
C01783.mol	7	C6Hg	Hg,
C01793.mol	66	C54HMgN4O5R	Mg,
C01913.mol	13	C6FeN6	Fe,
C02139.mol	45	C35MgN4O5	Mg,
C02202.mol	30	C25N4O	N,
C02823.mol	93	C63CoN14O14P	Co,
C02834.mol	86	C34N3O42S5R2	S,
C02880.mol	45	C35MgN4O5	Mg,
C03444.mol	11	C7ClHgO2	Hg,
C03516.mol	43	C34MgN4O4	Mg,
C04054.mol	90	C60CoN13O15P	Co,
C04536.mol	44	C35MgN4O4	Mg,
C04665.mol	91	C61CoN13O15P	Co,
C05009.mol	54	C38FeN6O6SR2	Fe,
C05172.mol	5	O3PSe	Se,
C05306.mol	65	C55MgN4O5	Mg,
C05307.mol	67	C55HMgN4O6	Mg,
C05684.mol	4	O3Se	Se,
C05686.mol	27	C10N5O10PSe	Se,
C05690.mol	10	C6NO2Se	Se,
C05691.mol	27	C15N6O5Se	Se,
C05696.mol	31	C10N5O13P2Se	Se,
C05697.mol	5	O4Se	Se,
C05705.mol	9	C3NO4Se	Se,
C05706.mol	11	C6NO3Se	Se,
C05708.mol	10	C5NO3Se	Se,
C05773.mol	65	C45HCoN4O14	Co,
C05774.mol	68	C48CoN11O8	Co,
C05776.mol	92	C62CoN13O14PR	Co,
C05777.mol	62	C42N6NiO13	Ni,
C06020.mol	46	C20CoN4R21	Co,
C06021.mol	45	C19CoN4R21	Co,
C06227.mol	16	C3FeN3O6R3	Fe,
C06228.mol	49	C27FeN9O12	Fe,
C06229.mol	27	C12FeO14	Fe,
C06230.mol	49	C30FeN3O15	Fe,
C06409.mol	106	C69CoN17O16PR2	Co,
C06410.mol	107	C70CoN17O16PR2	Co,
C06453.mol	92	C63CoN13O14P	Co,
C06488.mol	54	C41N6O5S2	S,S,
C06504.mol	65	C45HCoN6O12	Co,
C06505.mol	64	C45CoN6O12	Co,
C06506.mol	82	C55CoN11O15	Co,
C06507.mol	82	C55CoN15O11	Co,
C06508.mol	86	C58CoN16O11	Co,
C06509.mol	90	C58CoN16O14P	Co,
C06510.mol	113	C68CoN21O21P2	Co,
C06550.mol	8	C2AsO5	As,
C06696.mol	1	Pb	Pb,
C06710.mol	1	Ag	Ag,
C06767.mol	44	C34ClFeN4O4	Fe,
C06911.mol	5	Cl2N2Pt	Pt,
C07269.mol	13	C5FeN6O	Fe,
C07279.mol	7	C2AsNO3	As,
C07294.mol	5	CAsO3	As,
C07308.mol	5	C2AsO2	As,
C07597.mol	40	C25FeN6O8	Fe,
C07638.mol	45	C12H2Na3O26Sb2	Sb,Sb,Na,Na,Na,
C07695.mol	17	C5FeN6Na2O3	Fe,
C07755.mol	3	Cl2Mg	Mg,
C07870.mol	12	C7BiO4	Bi,
C07876.mol	3	MgO2	Mg,
C07964.mol	6	CLi2O3	Li,Li,
C07995.mol	21	C14MgO6	Mg,
C08040.mol	4	I3K	I,K,
C08130.mol	3	CaCl2	Ca,
C08193.mol	13	C6AuO5S	Au,
C08230.mol	92	C62CoN13O15P	Co,
C11065.mol	18	C12Cl2NO3	O,
C11146.mol	3	CClHg	Hg,
C11151.mol	11	C8HgO2	Hg,
C11215.mol	5	AsO4	As,
C11223.mol	19	C9FeN3S6	Fe,
C11242.mol	67	C55HMgN4O6	Mg,
C11243.mol	67	C55HMgN4O6	Mg,
C11244.mol	58	C44HMgN4O4R4	Mg,
C11316.mol	25	C24As	As,
C11336.mol	21	C13HgNO6	Hg,
C11340.mol	27	C8K2O15Sb2	Sb,Sb,
C11538.mol	63	C42CoN4O16	Co,
C11539.mol	64	C43CoN4O16	Co,
C11540.mol	65	C44CoN4O16	Co,
C11541.mol	66	C45CoN4O16	Co,
C11542.mol	65	C44CoN4O16	Co,
C11543.mol	66	C44HCoN4O16	Co,
C11545.mol	65	C45HCoN4O14	Co,
C11627.mol	5	O4V	V,
C11744.mol	20	C12As2Cl2N2O2	As,As,
C11829.mol	45	C35MgN4O5	Mg,
C11830.mol	45	C35MgN4O5	Mg,
C11831.mol	45	C35MgN4O5	Mg,
C11832.mol	45	C35MgN4O5	Mg,
C11850.mol	66	C55HMgN4O5	Mg,
C11906.mol	4	AsNaO2	As,
C12217.mol	7	C3FeN3	Fe,
C12218.mol	5	C2FeN2	Fe,
C12277.mol	3	CaO2	Ca,
C12567.mol	2	MgO	Mg,
C12568.mol	2	KO	K,
C12570.mol	2	OZn	Zn,
C12666.mol	37	C25H3NaO8	Na,
C13086.mol	15	C6Ge2O7	Ge,Ge,
C13102.mol	13	BiN3O9	Bi,
C13106.mol	31	C16GdN5O9	Gd,
C13140.mol	2	CaO	Ca,
C13189.mol	3	Br2Ca	Ca,
C13377.mol	3	Cl2Hg	Hg,
C13511.mol	40	C18FeO21	Fe,
C13515.mol	2	ORb	Rb,
C13619.mol	5	As2O3	As,As,
C13681.mol	16	C8BF4N3	B,F,F,F,F,
C13881.mol	1	Ba	Ba,
C13884.mol	1	Sr	Sr,
C13932.mol	25	Cl6N14O2Ru3	Ru,Ru,Ru,O,O,
C14282.mol	7	C4ClHgO	Hg,
C14819.mol	1	Fe	Fe,
C15226.mol	2	ClTl	Tl,
C15227.mol	11	Cr2K2O7	Cr,Cr,
C15231.mol	13	C4MnN2S4R2	Mn,
C15233.mol	3	CdCl2	Cd,
C15234.mol	9	N2O6Pb	Pb,
C15235.mol	4	Cl3Sb	Sb,
C15426.mol	12	C6Hg2I2O2	Hg,Hg,
C15455.mol	7	MoNa2O4	Mo,
C15471.mol	1	Bi	Bi,
C15473.mol	1	Li	Li,
C15670.mol	60	C49FeN4O6	Fe,
C15672.mol	59	C49FeN4O5	Fe,
C15817.mol	57	C40FeN6O8S2	Fe,
C16242.mol	66	C45CoN4O16	Co,
C16243.mol	64	C43CoN4O16	Co,
C16244.mol	67	C45HCoN4O16	Co,
C16455.mol	1	Ra	Ra,
C16456.mol	1	Ra	Ra,
C16457.mol	1	Ra	Ra,
C16459.mol	3	O2Si	Si,
C16460.mol	1	Be	Be,
C16540.mol	46	C35MgN4O6	Mg,
C16541.mol	46	C35MgN4O6	Mg,
C17061.mol	1	Rb	Rb,
C17379.mol	2	OPb	Pb,
C17382.mol	13	C6FeO6	Fe,
C17388.mol	27	C12CaO14	Ca,
C17392.mol	2	CaS	Ca,
C17401.mol	64	C43CoN4O16	Co,
C17477.mol	27	C12CaO14	Ca,
C17732.mol	3	MgO2	Mg,
C18151.mol	66	C55MgN4O6	Mg,
C18152.mol	45	C35MgN4O5	Mg,
C18153.mol	46	C35MgN4O6	Mg,
C18154.mol	46	C35MgN4O6	Mg,
C18155.mol	46	C35MgN4O6	Mg,
C18156.mol	46	C35MgN4O6	Mg,
C18157.mol	41	C33MgN4O3	Mg,
C18160.mol	41	C30MgN4O4R2	Mg,
C18161.mol	42	C31MgN4O4R2	Mg,
C18162.mol	56	C45MgN4O4R2	Mg,
C18163.mol	57	C46MgN4O4R2	Mg,
C18341.mol	20	C6HNa3O9P	Na,Na,Na,
C18368.mol	3	ClO2	Cl,
C18379.mol	11	C6CaO4	Ca,
C18380.mol	17	C10CaO6	O,O,Ca,
C18381.mol	3	CaI2	Ca,
C18384.mol	11	C6MgO4	O,Mg,O,
C18385.mol	6	Na2O3Se	Se,
C18453.mol	32	C19N4NaO8	Na,
C18566.mol	3	CaO2	Ca,
C18567.mol	7	O4STl2	Tl,Tl,
C18647.mol	13	As2Ca3O8	As,As,
C18648.mol	6	AsO4Pb	As,Pb,
C18670.mol	2	HgO	Hg,
C18672.mol	2	CHg	Hg,
C18714.mol	3	Cu2O	Cu,Cu,
C18816.mol	10	AlF6Na3	Al,F,F,F,F,F,F,
C18855.mol	32	C15F3N5NaO7S	Na,
C18872.mol	4	C3Se	Se,
C18902.mol	4	CO2Se	Se,
C18905.mol	9	C4NO3Se	Se,
C19040.mol	9	F6Na2Si	Si,
C19055.mol	8	AsF6K	As,
C19113.mol	4	CCaN2	N,

BTW, did you note that several of these are mere element, or possibly metal substances?

Yes, indeed, but I thought I should report all the "null" types!

Yeah, that's fine. I am not entire sure what to do with these kind of 'atom type's... but we have them. But your guess is as good as mine with respect to the number of lone pairs, connections, etc... BTW, for the electronic configuration, you should check MolBase: e.g. http://winter.group.shef.ac.uk/molbase/compound.html?id=1259